(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol

C18H20FNO — CID 175274233

IUPAC(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol
SMILESC#Cc1cc(C)c(F)c2c(C)c(CCCC)c(CO)nc12
InChIInChI=1S/C18H20FNO/c1-5-7-8-14-12(4)16-17(19)11(3)9-13(6-2)18(16)20-15(14)10-21/h2,9,21H,5,7-8,10H2,1,3-4H3
InChIKeyFIUOYWFWJWPPFO-UHFFFAOYSA-N
MW285.36 g/mol
LogP3.81
Rot. Bonds4

About (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol

(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol (PubChem CID 175274233) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol.

Molecular Properties

Compound Name(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol
PubChem CID175274233
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Name(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol
SMILESC#Cc1cc(C)c(F)c2c(C)c(CCCC)c(CO)nc12
InChIInChI=1S/C18H20FNO/c1-5-7-8-14-12(4)16-17(19)11(3)9-13(6-2)18(16)20-15(14)10-21/h2,9,21H,5,7-8,10H2,1,3-4H3
InChIKeyFIUOYWFWJWPPFO-UHFFFAOYSA-N
XLogP3.81
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol?
The IUPAC name of (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol (CID 175274233) is (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol.
What is the SMILES notation for (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol?
The canonical SMILES for (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol is C#Cc1cc(C)c(F)c2c(C)c(CCCC)c(CO)nc12.
What is the InChIKey of (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol?
The InChIKey is FIUOYWFWJWPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO/c1-5-7-8-14-12(4)16-17(19)11(3)9-13(6-2)18(16)20-15(14)10-21/h2,9,21H,5,7-8,10H2,1,3-4H3.
What are the key properties of (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol?
(3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol has a molecular weight of 285.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-8-ethynyl-5-fluoro-4,6-dimethylquinolin-2-yl)methanol is sourced from PubChem (CID 175274233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).